1-(2-methylphenyl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane

• ChemBase编号: 620388
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-15-6-3-4-7-17(15)20-10-5-11-21(13-12-20)19(22)18-9-8-16(23-18)14-24-2/h3-4,6-9H,5,10-14H2,1-2H3
• InChIKey: GTOHVKFRWKFSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-{5-[(methylthio)methyl]-2-furoyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1515582
• LogD (pH = 7.4): 3.27638
• Log P: 3.2782283
• 摩尔折射率: 101.3029 cm^3
• 极化性: 37.751625 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.15
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4